ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H35N5O4 — CID 93139639

IUPACethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2C)C[C@H]1C
InChIInChI=1S/C24H35N5O4/c1-6-25-23(31)29-13-12-28(14-17(29)4)15-19-20(22(30)33-7-2)21(26-24(32)27(19)5)18-10-8-16(3)9-11-18/h8-11,17,21H,6-7,12-15H2,1-5H3,(H,25,31)(H,26,32)/t17-,21+/m1/s1
InChIKeyDCNQULYBRMPBRY-UTKZUKDTSA-N
MW457.58 g/mol
LogP2.24
Rot. Bonds6

About ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139639) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139639
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Nameethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2C)C[C@H]1C
InChIInChI=1S/C24H35N5O4/c1-6-25-23(31)29-13-12-28(14-17(29)4)15-19-20(22(30)33-7-2)21(26-24(32)27(19)5)18-10-8-16(3)9-11-18/h8-11,17,21H,6-7,12-15H2,1-5H3,(H,25,31)(H,26,32)/t17-,21+/m1/s1
InChIKeyDCNQULYBRMPBRY-UTKZUKDTSA-N
XLogP2.24
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6S)-3-methyl-6-(4-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422988
ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 129422977
ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625326
ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625394
ethyl (6S)-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422837
ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139656
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129422575
ethyl (6R)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139497
ethyl (6S)-6-(4-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139520
ethyl (6R)-6-(2,4-dichlorophenyl)-4-[[(3S)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142183
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142220
ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423382

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139639) is ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2C)C[C@H]1C.
What is the InChIKey of ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DCNQULYBRMPBRY-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-6-25-23(31)29-13-12-28(14-17(29)4)15-19-20(22(30)33-7-2)21(26-24(32)27(19)5)18-10-8-16(3)9-11-18/h8-11,17,21H,6-7,12-15H2,1-5H3,(H,25,31)(H,26,32)/t17-,21+/m1/s1.
What are the key properties of ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).